Chemical Properties of Dioxaphetyl butyrate (CAS 467-86-7)

InChI

InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

InChI Key

LQGIXNQCOXNCRP-UHFFFAOYSA-N

Formula

C22H27NO3

SMILES

CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1

Molecular Weight¹

353.45

CAS

467-86-7

Other Names

• 4-Morpholinebutanoic acid, «alpha»,«alpha»-diphenyl-, ethyl ester
• 4-Morpholinebutyric acid, «alpha»,«alpha»-diphenyl-, ethyl ester
• Amidalgon
• Ethyl «alpha»,«alpha»-diphenyl-4-morpholinebutyrate
• Ethyl 4-morpholino-2,2-diphenylbutyrate
• Spasmoxal
• Spasmoxale

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7248		Relay (1.0) Calculated Property
ΔfG°	71.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-334.71	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-3.24		Relay (1.0) Calculated Property
logPoct/wat	3.258		Crippen Calculated Property
McVol	285.750	ml/mol	McGowan Calculated Property
Pc	1066.15	kPa	Relay (1.0-beta) Calculated Property
Inp	[2491.00; 2491.00]
Inp	2491.00		NIST
Inp	2491.00		NIST
Tboil	686.66	K	Relay (1.0) Calculated Property
Tc	937.80	K	Relay (1.0) Calculated Property
Tfus	376.11	K	Relay (1.0) Calculated Property
Vc	1.009	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Dioxaphetyl butyrate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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